Calculation of the three-particle contribution to the configurational entropy for two different models of amorphous Si

Orsolya Gereben, L. Pusztai, A. Baranyai

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Abstract

The two- and three-particle contributions to the configurational entropy (S2 and S3, respectively) were calculated by the method of Baranyai and Evans [Phys. Rev. A 42, 849 (1990)] for two different models of a-Si, obtained by reverse Monte Carlo simulations. The first model was the result of an unconstrained calculation, while the second one was obtained by using a constraint requiring 100% fourfold coordination. The pair-correlation functions of the two models were essentially the same, but cosine distributions of bond angles (a projection of the three-body correlation function) were remarkably different. Two-particle contributions to the configurational entropy do not differ for the two models. However, the difference in the three-particle contributions to the configurational entropy is large and the S3 of the 100% fourfold coordinated model is much more negative than that of the unconstrained model. This work is an attempt to make a quantitative distinction between structural models with identical pair-correlation functions.

Original languageEnglish
Pages (from-to)13251-13254
Number of pages4
JournalPhysical Review B
Volume49
Issue number18
DOIs
Publication statusPublished - 1994

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Entropy
entropy
projection
simulation

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  • Condensed Matter Physics

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Calculation of the three-particle contribution to the configurational entropy for two different models of amorphous Si. / Gereben, Orsolya; Pusztai, L.; Baranyai, A.

In: Physical Review B, Vol. 49, No. 18, 1994, p. 13251-13254.

Research output: Contribution to journalArticle

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